Evolutionary relevance of single nucleotide variants within the forebrain exclusive human accelerated enhancer regions

Table 1 Molecular docking based energetic profile evaluation through HADDOCK

Docked complex	HADDOCK score	Z-score	Van der Waals energy	Electrostatic energy	Desolvation energy	Restraints violation energy	Buried surface area in Å²
Derived A-allele DNA-SOX2	-281.6 ± 4.2	0	-97.7 ± 2.5	-1061.0 ± 36.3	28.0 ± 3.2	2.3 ± 0.23	2622.1 ± 39.6
Ancestral T-allele DNA -SOX2	-270.3 ± 4.2	0	-110.6 ± 2.7	-892.6 ± 21.5	18.7 ± 3.7	1.7 ± 0.31	2868.9 ± 27.4

All the energies are calculated as kcal/mol. The Haddock score is lower for derived^A−allele DNA- SOX2complex (-281.6 ± 4.2 kcal/mol) as compared to ancestral ^T−allele DNA-SOX2 complex (-270.3 ± 4.0 kcal/mol)

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